BDBM50030538 CHEMBL3344497::US9566312, Compound 2.5.18

SMILES: [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C

InChI Key: InChIKey=GXYKQROUIHVBLB-DBMJAXCJSA-N

Data: 1 IC50  4 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50030538   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50030538 (CHEMBL3344497 | US9566312, Compound 2.5.18) Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to human cyclophilin A by surface plasmon resonance method				J Med Chem 57: 8503-16 (2014) Article DOI: 10.1021/jm500862r BindingDB Entry DOI: 10.7270/Q2HM5B1Z
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human))	BDBM50030538 (CHEMBL3344497 | US9566312, Compound 2.5.18) Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry				J Med Chem 57: 8503-16 (2014) Article DOI: 10.1021/jm500862r BindingDB Entry DOI: 10.7270/Q2HM5B1Z
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Homo sapiens (Human))	BDBM50030538 (CHEMBL3344497 | US9566312, Compound 2.5.18) Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	2	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM50030538 (CHEMBL3344497 | US9566312, Compound 2.5.18) Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	1.80	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair
Cyclophilin A (Homo sapiens (Human))	BDBM50030538 (CHEMBL3344497 | US9566312, Compound 2.5.18) Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	3.90	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair